2-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 835616
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: N1(C(C(=O)NCCCc2c(ncs2)C)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCCc1scnc1C)CCNCC2
• InChI: InChI=1S/C17H28N4OS/c1-13-15(23-12-20-13)4-3-7-19-16(22)14-10-17(11-21(14)2)5-8-18-9-6-17/h12,14,18H,3-11H2,1-2H3,(H,19,22)
• InChIKey: LDIXTFNUTQUKBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 2-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 2-methyl-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.409374
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.291998
• LogD (pH = 7.4): -3.046359
• Log P: 0.6859748
• 摩尔折射率: 93.8844 cm^3
• 极化性: 36.60856 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.25
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5